>compound Sucrose_Sucrose
#instrument UPLC Q-Tof Premier, Waters
>formula C12H22O11
#smiles OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2
#RECORD LC-ESI-QTOF_train_data/PR100500.txt
>charge -1
>ionization [M-H]-
>parentmass 341.10841

>collision 5-60
59.0153 599.8
71.0149 1149.0
85.0298 142.0
89.0247 986.3
101.0245 816.4
113.0244 480.7
119.035 332.2
131.0348 93.84
143.0344 138.2
161.0453 194.0
179.0558 703.3
341.1084 1434.0

